Information card for entry 1512259

Structure parameters

• Common name: h32 TBAB clathrate hydrate
• Chemical name: tetra-n-butylammonium bromide clathrate hydrate
• Formula: C16 H101 Br N O32.5
• Calculated formula: C14.4 H32.8 Br0.8496 N1.2 O30.4112
• Title of publication: Calorimetric and structural studies of tetrabutylammonium bromide ionic clathrate hydrates.
• Authors of publication: Rodionova, Tatyana V.; Komarov, Vladislav Yu; Villevald, Galina V.; Karpova, Tamara D.; Kuratieva, Natalia V.; Manakov, Andrey Yu
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2013
• Journal volume: 117
• Journal issue: 36
• Pages of publication: 10677 - 10685
• a: 23.506 ± 0.003 Å
• b: 23.506 ± 0.003 Å
• c: 12.563 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6941 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 84
• Hermann-Mauguin space group symbol: P 42/m
• Hall space group symbol: -P 4c
• Residual factor for all reflections: 0.2256
• Residual factor for significantly intense reflections: 0.2044
• Weighted residual factors for significantly intense reflections: 0.5597
• Weighted residual factors for all reflections included in the refinement: 0.5754
• Goodness-of-fit parameter for all reflections included in the refinement: 2.615
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No